(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide

C22H25ClFN5O3 — CID 11691173

IUPAC(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide
SMILESCOCC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C22H25ClFN5O3/c1-29(18(21(25)30)7-8-31-2)11-13-9-14-17(10-19(13)32-3)26-12-27-22(14)28-16-6-4-5-15(23)20(16)24/h4-6,9-10,12,18H,7-8,11H2,1-3H3,(H2,25,30)(H,26,27,28)/t18-/m0/s1
InChIKeyKBHNVEWVXSQNJH-SFHVURJKSA-N
MW461.93 g/mol
LogP3.50
Rot. Bonds10

About (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide

(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide (PubChem CID 11691173) has the molecular formula C22H25ClFN5O3 and a molecular weight of 461.93 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide
PubChem CID11691173
Molecular FormulaC22H25ClFN5O3
Molecular Weight461.93 g/mol
Exact Mass461.16
IUPAC Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide
SMILESCOCC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C22H25ClFN5O3/c1-29(18(21(25)30)7-8-31-2)11-13-9-14-17(10-19(13)32-3)26-12-27-22(14)28-16-6-4-5-15(23)20(16)24/h4-6,9-10,12,18H,7-8,11H2,1-3H3,(H2,25,30)(H,26,27,28)/t18-/m0/s1
InChIKeyKBHNVEWVXSQNJH-SFHVURJKSA-N
XLogP3.50
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide?
The IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide (CID 11691173) is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide.
What is the SMILES notation for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide?
The canonical SMILES for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide is COCC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.
What is the InChIKey of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide?
The InChIKey is KBHNVEWVXSQNJH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25ClFN5O3/c1-29(18(21(25)30)7-8-31-2)11-13-9-14-17(10-19(13)32-3)26-12-27-22(14)28-16-6-4-5-15(23)20(16)24/h4-6,9-10,12,18H,7-8,11H2,1-3H3,(H2,25,30)(H,26,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide?
(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide has a molecular weight of 461.93 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-4-methoxybutanamide is sourced from PubChem (CID 11691173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).